CID 404348

Chembl9531

Structural Information

Molecular Formula
C21H19N7O2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC=C(C=C2)C(=N)N)C(=O)NC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H19N7O2/c22-18(23)12-4-8-14(9-5-12)26-20(29)16-2-1-3-17(28-16)21(30)27-15-10-6-13(7-11-15)19(24)25/h1-11H,(H3,22,23)(H3,24,25)(H,26,29)(H,27,30)
InChIKey
OFJQDWDOCCNEIS-UHFFFAOYSA-N
Compound name
2-N,6-N-bis(4-carbamimidoylphenyl)pyridine-2,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

401.16003 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16731 193.0
[M+Na]+ 424.14925 195.2
[M-H]- 400.15275 200.6
[M+NH4]+ 419.19385 199.1
[M+K]+ 440.12319 191.0
[M+H-H2O]+ 384.15729 181.9
[M+HCOO]- 446.15823 216.9
[M+CH3COO]- 460.17388 239.7
[M+Na-2H]- 422.13470 195.1
[M]+ 401.15948 185.5
[M]- 401.16058 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.